chempirical

5-Methyl-3-isoxazolecarboxylic acid

C5H5NO3CAS 3405-77-4127.10 g/mol

Open in Covalent MOL file
OHONO
Carboxylic acid

Properties

Molecular formula
C5H5NO3
Molar mass
127.10 g/mol
Exact mass
127.0269 Da
Melting point
176–177 °C (decomposes)
logP
0.68Crippen estimate
Polar surface area
63.3 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
1

Identifiers

CAS number
3405-77-4
SMILES
Cc1cc(C(=O)O)no1
InChIKey
BNMPIJWVMVNSRD-UHFFFAOYSA-N
InChI
InChI=1S/C5H5NO3/c1-3-2-4(5(7)8)6-9-3/h2H,1H3,(H,7,8)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

3 names
  • 3-Isoxazolecarboxylic acid, 5-methyl-
  • 3-Carboxy-5-methylisoxazole
  • 5-Methyl-1,2-oxazole-3-carboxylic acid

Work with 5-Methyl-3-isoxazolecarboxylic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

5-Methyl-3-isoxazolecarbonyl chloride39499-34-858 % similar Methyl 5-methyl-3-isoxazolecarboxylate19788-35-354 % similar Ethyl 5-methylisoxazole-3-carboxylate3209-72-150 % similar 2,5-Dimethyl-3-furancarboxylic acid636-44-249 % similar 5-(4-Chlorophenyl)isoxazole-3-carboxylic acid33282-22-348 % similar 5-(4-Fluorophenyl)-3-isoxazolecarboxylic acid33282-24-548 % similar 5-Methyl-1H-pyrazole-3-carboxylic acid402-61-946 % similar 3-Isoxazolecarboxylic acid3209-71-044 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

5-Methylisoxazole-4-carboxylic acid42831-50-5 3-Methyl-5-isoxazolecarboxylic acid4857-42-5

Elsewhere

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